Ligand profile

ZINC2381146

Virtual-screening candidate from ZINC.

Bound to: VK055_1238 — exodeoxyribonuclease III

Via homolog UniProt P27695 Formula C₁₅H₁₈O₅
Tanimoto 0.97
Mol. weight 278.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2381146
UniProt (similar protein)
P27695
Tanimoto
0.971
Target protein
VK055_1238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 278.30 Da
LogP (Crippen) 2.66
H-bond donors 1
H-bond acceptors 4
TPSA 72.83 Ų
Rotatable bonds 8
Aromatic rings 1 / 1
Heavy atoms 20
Fraction sp³ C 0.33
Formula C₁₅H₁₈O₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 72.8
  • −1 ≤ LogP ≤ 5 2.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 278.3
  • LogP ≤ 5 2.66
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 72.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C(C)C(=O)OCCCCOc1ccc(C(=O)O)cc1
InChI 
InChI=1S/C15H18O5/c1-11(2)15(18)20-10-4-3-9-19-13-7-5-12(6-8-13)14(16)17/h5-8H,1,3-4,9-10H2,2H3,(H,16,17)
InChIKey 
KJWAXBUYXXCQOC-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1305422
Homolog
P27695

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1238.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)